Modeling thermal conductivity with Green’s function molecular dynamics simulations

Coluci, V. R.; Andrijauskas, Fábio; Dantas, Simone

doi:10.1016/b978-0-12-819905-3.00008-7

Cited by 3 publications

(3 citation statements)

References 23 publications

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“…Lastly, the MD simulations account for the nuclear motion to quantify the associated dynamic properties, e.g., thermal properties. 90 The discussion in the subsequent sections is based on the analyses of 2D COFs performed by these particular methodologies at different levels.…”

Section: Classical Mechanics and Methodsmentioning

confidence: 99%

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Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

Sajid

2024

Phys. Chem. Chem. Phys.

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Section: Classical Mechanics and Methodsmentioning

confidence: 99%

“…, thermal properties. 90 The discussion in the subsequent sections is based on the analyses of 2D COFs performed by these particular methodologies at different levels.…”

Section: Methodsmentioning

confidence: 99%

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

Sajid

2024

Phys. Chem. Chem. Phys.

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“…Even more, saving and starting an application again can save money and time. These scientific applications have been used to discover new materials [2], find black holes [10], and many others.…”

Section: Introductionmentioning

confidence: 99%

CRIU - Checkpoint Restore in Userspace for computational simulations and scientific applications

Andrijauskas,

Sfiligoi,

Davila

et al. 2024

EPJ Web of Conf.

Self Cite

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Creating new materials, discovering new drugs, and simulating systems are essential processes for research and innovation and require substantial computational power. While many applications can be split into many smaller independent tasks, some cannot and may take hours or weeks to run to completion. To better manage those longer-running jobs, it would be desirable to stop them at any arbitrary point in time and later continue their computation on another compute resource; this is usually referred to as checkpointing. While some applications can manage checkpointing programmatically, it would be preferable if the batch scheduling system could do that independently. This paper evaluates the feasibility of using CRIU (Checkpoint Restore in Userspace), an open-source tool for the GNU/Linux environments, emphasizing the OSG’s OSPool HTCondor setup. CRIU allows checkpointing the process state into a disk image and can deal with both open files and established network connections seamlessly. Furthermore, it can checkpoint traditional Linux processes and containerized workloads. The functionality seems adequate for many scenarios supported in the OSPool. However, some limitations prevent it from being usable in all circumstances.

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Open Science Data Federation - operation and monitoring

Andrijauskas,

Weitzel,

Wuerthwein

2024

Practice and Experience in Advanced Research Computing 2024: Human Powered Computing

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Modeling thermal conductivity with Green’s function molecular dynamics simulations

Cited by 3 publications

References 23 publications

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

CRIU - Checkpoint Restore in Userspace for computational simulations and scientific applications

Open Science Data Federation - operation and monitoring

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